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ENAMINE-ZINC02638995

 MMsINC code: MMs01267717
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C)c1ccc(cc1)CCNCC(O)c1ccccc1
InChI:   InChI=1/C17H21NO2/c1-20-16-9-7-14(8-10-16)11-12-18-13-17(19)15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -2.80259  SlogP: 2.65637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651373  Sterimol/B1: 2.83356  Sterimol/B2: 2.85856  Sterimol/B3: 4.88136
  Sterimol/B4: 5.40415  Sterimol/L: 18.418 
 
 Surface and Volume Properties
  Accessible surface: 564.597  Positive charged surface: 379.817  Negative charged surface: 184.781  Volume: 286.75
  Hydrophobic surface: 501.557  Hydrophilic surface: 63.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01267718
ENAMINE-ZINC02638995